REMARK Name = BDB049784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.466 -3.720 0.281 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.095 -3.989 0.144 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -1.207 -2.922 0.003 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -1.671 -1.581 -0.008 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -3.038 -1.324 0.106 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -3.545 -0.089 0.080 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -2.697 0.941 -0.069 0.00 0.00 +0.223 A ATOM 8 N LIG 1 -1.375 0.800 -0.179 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 -0.859 -0.441 -0.140 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -3.912 -2.394 0.254 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -5.679 -4.583 0.565 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -4.284 -4.813 0.427 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 2 13 ATOM 13 O LIG 1 -1.728 -5.309 0.171 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -0.378 -5.629 -0.134 0.00 0.00 +0.277 C ENDBRANCH 2 13 BRANCH 7 15 ATOM 15 N LIG 1 -3.171 2.254 -0.111 0.00 0.00 -0.269 N ATOM 16 H LIG 1 -2.392 2.893 -0.213 0.00 0.00 +0.156 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.448 2.682 -0.021 0.00 0.00 +0.121 A ATOM 18 N LIG 1 -5.513 1.834 0.124 0.00 0.00 -0.264 N ATOM 19 H LIG 1 -5.472 0.821 0.178 0.00 0.00 +0.190 HD ATOM 20 N LIG 1 -6.703 2.458 0.195 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 -6.385 3.755 0.092 0.00 0.00 +0.062 A ATOM 22 C LIG 1 -7.448 4.787 0.128 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -4.988 3.946 -0.045 0.00 0.00 +0.068 A ENDBRANCH 15 17 ENDBRANCH 7 15 BRANCH 9 24 ATOM 24 N LIG 1 0.552 -0.608 -0.207 0.00 0.00 -0.299 N ATOM 25 H LIG 1 0.856 -1.122 0.614 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.522 0.338 -0.617 0.00 0.00 +0.033 A ATOM 27 C LIG 1 2.839 0.220 -0.135 0.00 0.00 +0.033 A ATOM 28 C LIG 1 3.865 1.089 -0.550 0.00 0.00 +0.009 A ATOM 29 C LIG 1 3.547 2.072 -1.500 0.00 0.00 +0.010 A ATOM 30 C LIG 1 2.257 2.181 -2.017 0.00 0.00 +0.002 A ATOM 31 C LIG 1 1.257 1.312 -1.584 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 C LIG 1 5.256 1.008 -0.052 0.00 0.00 +0.109 A ATOM 33 S LIG 1 5.683 0.052 1.317 0.00 0.00 -0.067 S ATOM 34 C LIG 1 7.324 0.541 1.171 0.00 0.00 +0.040 A ATOM 35 C LIG 1 7.440 1.409 0.087 0.00 0.00 +0.079 A ATOM 36 C LIG 1 8.708 1.942 -0.224 0.00 0.00 +0.029 A ATOM 37 C LIG 1 9.818 1.593 0.553 0.00 0.00 +0.002 A ATOM 38 C LIG 1 9.678 0.724 1.631 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.431 0.184 1.959 0.00 0.00 +0.017 A ATOM 40 N LIG 1 6.263 1.668 -0.593 0.00 0.00 -0.239 NA ENDBRANCH 28 32 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7